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N-Methyl-N'- (hydroxy-PEG2) -Cy5

CAT: 0804-HY-141072Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-141072Size:1 Each
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Description
N-Methyl-N'- (hydroxy-PEG2) -Cy5 is a PEG-based PROTAC linker that can be used in the synthesis of PROTACs[1].
CAS Number
2107273-22-1
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
PROTAC Linkers
Type
Reference compound
Related Pathways
PROTAC
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/n-methyl-n-hydroxy-peg2-cy5.html
Solubility
10 mM in DMSO
Smiles
CC1(C)C2=C(C=CC=C2)[N+](CCOCCOCCO)=C1/C=C/C=C/C=C3C(C)(C)C(C=CC=C4)=C4N\3C.[Cl-]
Molecular Formula
C32H41ClN2O3
Molecular Weight
537.13
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501
References & Citations
[1]An S, et al. Small-molecule PROTACs: An emerging and promising approach for the development of targeted therapy drugs. EBioMedicine. 2018 Oct;36:553-562
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported
Isoform
PEG Linkers

Chemical Information

2-[2-[2-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]ethoxy]ethoxy]ethanol chloride
CAS Number2107273-22-1
PubChem CID166641745
IUPAC Name2-[2-[2-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]ethoxy]ethoxy]ethanol chloride
Molecular FormulaC32H41ClN2O3
Molecular Weight537.1
Topological Polar Surface Area44.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Heavy Atom Count38
Formal Charge0
Complexity884
SMILES
CC1(C2=CC=CC=C2[N+](=C1/C=C/C=C/C=C\3/C(C4=CC=CC=C4N3CCOCCOCCO)(C)C)C)C.[Cl-]
InChI
InChI=1S/C32H41N2O3.ClH/c1-31(2)25-13-9-11-15-27(25)33(5)29(31)17-7-6-8-18-30-32(3,4)26-14-10-12-16-28(26)34(30)19-21-36-23-24-37-22-20-35;/h6-18,35H,19-24H2,1-5H3;1H/q+1;/p-1
InChIKey
NEMABWCDKYHROP-UHFFFAOYSA-M
Chemical Structure
2D Structure
2D structure of 2-[2-[2-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]ethoxy]ethoxy]ethanol chloride
CAS: 2107273-22-1
CID: 166641745
Formula: C32H41ClN2O3
MW: 537.1
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight537.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count11
Exact Mass536.2805709
Monoisotopic Mass536.2805709
Topological Polar Surface Area44.9 Ų
Heavy Atom Count38
Formal Charge0
Complexity884
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes